(2S,3S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-3-methylpentanoic acid

C19H24ClN3O4 — CID 25427466

IUPAC(2S,3S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)O
InChIInChI=1S/C19H24ClN3O4/c1-5-10(2)16(19(26)27)22-17(24)11(3)21-18(25)15-9-12-8-13(20)6-7-14(12)23(15)4/h6-11,16H,5H2,1-4H3,(H,21,25)(H,22,24)(H,26,27)/t10-,11-,16-/m0/s1
InChIKeyXZRBDIIWGOEDBK-MMPTUQATSA-N
MW393.87 g/mol
LogP2.57
Rot. Bonds7

About (2S,3S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-3-methylpentanoic acid (PubChem CID 25427466) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-3-methylpentanoic acid
PubChem CID25427466
Molecular FormulaC19H24ClN3O4
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC Name(2S,3S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)O
InChIInChI=1S/C19H24ClN3O4/c1-5-10(2)16(19(26)27)22-17(24)11(3)21-18(25)15-9-12-8-13(20)6-7-14(12)23(15)4/h6-11,16H,5H2,1-4H3,(H,21,25)(H,22,24)(H,26,27)/t10-,11-,16-/m0/s1
InChIKeyXZRBDIIWGOEDBK-MMPTUQATSA-N
XLogP2.57
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-3-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoylamino]-3-methylbutanoic acid
CID 4839787
2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]acetic acid
CID 7070087
2-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 4838501
3-[[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoate
CID 7633390
(2S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-4-methylpentanoate
CID 7070152
2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 4964417
1-[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid
CID 40962869
2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid
CID 43356454
(2S,3R)-2-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoic acid
CID 93309927
2-[[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 4837291
2-[2-[(1,5-dimethylindole-2-carbonyl)amino]propanoylamino]acetic acid
CID 4967330
3-[[2-[(1,5-dimethylindole-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid
CID 4966647

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-3-methylpentanoic acid (CID 25427466) is (2S,3S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)c1cc2cc(Cl)ccc2n1C)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-3-methylpentanoic acid?
The InChIKey is XZRBDIIWGOEDBK-MMPTUQATSA-N. The full InChI is InChI=1S/C19H24ClN3O4/c1-5-10(2)16(19(26)27)22-17(24)11(3)21-18(25)15-9-12-8-13(20)6-7-14(12)23(15)4/h6-11,16H,5H2,1-4H3,(H,21,25)(H,22,24)(H,26,27)/t10-,11-,16-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-3-methylpentanoic acid has a molecular weight of 393.87 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 25427466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).